N2-benzyl-6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-1,3,5-triazine-2,4-diamine

• ChemBase ID: 827930
• Molecular Formular: C17H20N8
• Molecular Mass: 336.3943
• Monoisotopic Mass: 336.18109268
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H20N8/c18-15-21-16(20-9-13-5-2-1-3-6-13)23-17(22-15)24-7-4-8-25-12-19-10-14(25)11-24/h1-3,5-6,10,12H,4,7-9,11H2,(H3,18,20,21,22,23)
• InChIKey: VDMFZRQSHQXOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-benzyl-6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: N2-benzyl-6-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-1,3,5-triazine-2,4-diamine
• Synonyms: N-benzyl-6-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-1,3,5-triazine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.295643
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.30954865
• LogD (pH = 7.4): 1.3268105
• Log P: 2.0065744
• Molar Refractivity: 101.533 cm^3
• Polarizability: 35.466763 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.85
• LOG S: -2.24
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 4